1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene

C17H13F17 — CID 15912830

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene
SMILESCC1=C(C)C(C)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1C
InChIInChI=1S/C17H13F17/c1-5-6(2)8(4)9(7(5)3)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h7H,1-4H3
InChIKeyPVHNZFPTHKYINK-UHFFFAOYSA-N
MW540.26 g/mol
LogP8.30
Rot. Bonds7

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene (PubChem CID 15912830) has the molecular formula C17H13F17 and a molecular weight of 540.26 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene
PubChem CID15912830
Molecular FormulaC17H13F17
Molecular Weight540.26 g/mol
Exact Mass540.07
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene
SMILESCC1=C(C)C(C)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1C
InChIInChI=1S/C17H13F17/c1-5-6(2)8(4)9(7(5)3)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h7H,1-4H3
InChIKeyPVHNZFPTHKYINK-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.26
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene (CID 15912830) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene is CC1=C(C)C(C)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C1C.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene?
The InChIKey is PVHNZFPTHKYINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F17/c1-5-6(2)8(4)9(7(5)3)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h7H,1-4H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene?
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene has a molecular weight of 540.26 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene is sourced from PubChem (CID 15912830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).